data_R2T
# 
_chem_comp.id                                    R2T 
_chem_comp.name                                  beta,gamma-dihydroxyglutamine 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H10 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-01-29 
_chem_comp.pdbx_modified_date                    2023-11-03 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        178.143 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     R2T 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4MQ9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
R2T N    N    N 0 1 N N N Y Y N 16.173 -99.101  1.291  1.335  1.941  0.026  N    R2T 1  
R2T CA   CA   C 0 1 N N S Y N N 16.177 -100.203 0.289  1.232  0.520  0.386  CA   R2T 2  
R2T C    C    C 0 1 N N N Y N Y 15.839 -99.714  -1.139 2.460  -0.210 -0.093 C    R2T 3  
R2T O    O    O 0 1 N N N Y N Y 15.465 -100.469 -2.015 3.147  0.270  -0.964 O    R2T 4  
R2T CB   CB   C 0 1 N N R N N N 15.311 -101.403 0.672  -0.010 -0.084 -0.273 CB   R2T 5  
R2T CG   CG   C 0 1 N N S N N N 13.831 -101.120 0.815  -1.257 0.657  0.214  CG   R2T 6  
R2T CD   CD   C 0 1 N N N N N N 13.303 -101.771 2.067  -2.488 -0.015 -0.338 CD   R2T 7  
R2T OE1  OE1  O 0 1 N N N N N N 12.599 -102.785 1.985  -3.274 -0.551 0.414  OE1  R2T 8  
R2T NE2  NE2  N 0 1 N N N N N N 13.631 -101.211 3.343  -2.714 -0.020 -1.666 NE2  R2T 9  
R2T OG1  OG1  O 0 1 N N N N N N 13.550 -99.769  0.848  -1.299 0.631  1.642  OG1  R2T 10 
R2T OB1  OB1  O 0 1 N N N N N N 15.759 -101.941 1.853  -0.110 -1.466 0.077  OB1  R2T 11 
R2T H    H    H 0 1 N N N Y Y N 16.397 -99.469  2.193  2.111  2.378  0.500  H    R2T 12 
R2T HA   HA   H 0 1 N N N Y N N 17.210 -100.577 0.241  1.152  0.424  1.469  HA   R2T 13 
R2T HB2  HB2  H 0 1 N N N N N N 15.424 -102.150 -0.128 0.070  0.012  -1.355 HB2  R2T 14 
R2T HG2  HG2  H 0 1 N N N N N N 13.319 -101.579 -0.043 -1.222 1.691  -0.130 HG2  R2T 15 
R2T HE22 HE22 H 0 0 N N N N N N 13.290 -101.640 4.180  -2.085 0.408  -2.267 HE22 R2T 16 
R2T HE21 HE21 H 0 0 N N N N N N 14.201 -100.391 3.398  -3.507 -0.453 -2.021 HE21 R2T 17 
R2T HOG  HOG  H 0 1 N N N N N N 12.613 -99.642  0.938  -1.332 -0.260 2.018  HOG  R2T 18 
R2T HOB  HOB  H 0 1 N N N N N N 15.218 -102.686 2.087  -0.184 -1.627 1.028  HOB  R2T 19 
R2T H2   H2   H 0 1 N Y N Y Y N 16.853 -98.414  1.034  1.410  2.056  -0.973 H2   R2T 20 
R2T OXT  OXT  O 0 1 N Y N Y N Y 15.993 -98.283  -1.401 2.791  -1.394 0.446  OXT  R2T 21 
R2T HXT  HXT  H 0 1 N Y N Y N Y 15.762 -98.099  -2.304 3.587  -1.824 0.106  HXT  R2T 22 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
R2T N   CA   SING N N 1  
R2T CA  C    SING N N 2  
R2T CA  CB   SING N N 3  
R2T C   O    DOUB N N 4  
R2T CB  CG   SING N N 5  
R2T CB  OB1  SING N N 6  
R2T CG  CD   SING N N 7  
R2T CG  OG1  SING N N 8  
R2T CD  OE1  DOUB N N 9  
R2T CD  NE2  SING N N 10 
R2T N   H    SING N N 11 
R2T CA  HA   SING N N 12 
R2T CB  HB2  SING N N 13 
R2T CG  HG2  SING N N 14 
R2T NE2 HE22 SING N N 15 
R2T NE2 HE21 SING N N 16 
R2T OG1 HOG  SING N N 17 
R2T OB1 HOB  SING N N 18 
R2T N   H2   SING N N 19 
R2T C   OXT  SING N N 20 
R2T OXT HXT  SING N N 21 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
R2T SMILES           ACDLabs              12.01 "O=C(N)C(O)C(O)C(C(=O)O)N"                                                                        
R2T InChI            InChI                1.03  "InChI=1S/C5H10N2O5/c6-1(5(11)12)2(8)3(9)4(7)10/h1-3,8-9H,6H2,(H2,7,10)(H,11,12)/t1-,2+,3-/m0/s1" 
R2T InChIKey         InChI                1.03  KNSJPVSCCDSEJI-MGGFGJSXSA-N                                                                       
R2T SMILES_CANONICAL CACTVS               3.370 "N[C@@H]([C@@H](O)[C@H](O)C(N)=O)C(O)=O"                                                          
R2T SMILES           CACTVS               3.370 "N[CH]([CH](O)[CH](O)C(N)=O)C(O)=O"                                                               
R2T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[C@@H]([C@@H](C(=O)O)N)([C@@H](C(=O)N)O)O"                                                       
R2T SMILES           "OpenEye OEToolkits" 1.7.6 "C(C(C(=O)O)N)(C(C(=O)N)O)O"                                                                      
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
R2T "SYSTEMATIC NAME" ACDLabs              12.01 "(2S,3R,4S)-2,5-diamino-3,4-dihydroxy-5-oxopentanoic acid (non-preferred name)" 
R2T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3R,4S)-2,5-bis(azanyl)-3,4-bis(oxidanyl)-5-oxidanylidene-pentanoic acid"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
R2T "Create component" 2014-01-29 RCSB 
R2T "Modify name"      2014-04-30 RCSB 
R2T "Initial release"  2014-05-07 RCSB 
R2T "Modify backbone"  2023-11-03 PDBE 
# 
